2-amino-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase ID: 655235
• Molecular Formular: C16H30N6O
• Molecular Mass: 322.449
• Monoisotopic Mass: 322.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C(N)(C)C)CN(C)C
• InChI: InChI=1S/C16H30N6O/c1-6-22-13(11-20(4)5)18-19-14(22)12-7-9-21(10-8-12)15(23)16(2,3)17/h12H,6-11,17H2,1-5H3
• InChIKey: DJHWUQBGSNWYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 2-amino-1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-1-one
• Synonyms: ({5-[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4117846
• LogD (pH = 7.4): -1.9005543
• Log P: -0.59664345
• Molar Refractivity: 93.7491 cm^3
• Polarizability: 35.498314 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -2.96
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 5